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Compound Detail

CHEMBL270960

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Cc1ccc(-c2nc(CCCC[C@H]3CO[C@@](C)(C(=O)O)OC3)c(C)o2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL270960
Phase Preclinical
Structure Type MOL
InChI Key IMYPSTHZBIWMNA-NBEIKUQISA-N
3
Targets
7
Activities
1
Assay Types
8
PK Parameters
18
Publications
0
Known Names

Molecular Properties

373.4
MW (Da)
4.14
ALogP
5
HBA
1
HBD
81.8
PSA (Ų)
0.73
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H27NO5
MW 373.45
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.14

Activity Summary

EC50 7 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 8.0 6.8133 10.0 3
Peroxisome proliferator-activated receptor alpha
CHEMBL2128
 EC50 7.52 7.52 30.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 5.16 5.1133 6850.0 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 99000.0 ng.hr.mL-1 Rattus norvegicus
AUC 99.96 ng.hr.mL-1 Rattus norvegicus
Cmax 109787.12 nM Rattus norvegicus
Cmax 107.97 nM Rattus norvegicus
T1/2 1.5 hr Rattus norvegicus
T1/2 1.99 hr Rattus norvegicus
Tmax 0.67 hr Rattus norvegicus
Tmax 0.65 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha EC50 = 10.0 nM 8.0 Agonist activity at human PPARalpha expressed in CV1 cells by transactivation as... 17964792
Peroxisome proliferator-activated receptor alpha EC50 = 30.0 nM 7.52 Agonist activity at mouse PPARalpha expressed in CV1 cells by transactivation as... 17964792
Peroxisome proliferator-activated receptor alpha EC50 = 52.0 nM 7.28 Agonist activity at human PPARalpha transactivation expressed in human HePG2 cel... 18976908
Peroxisome proliferator-activated receptor gamma EC50 = 7000.0 nM 5.16 Agonist activity at human PPARgamma ligand binding domain expressed in human Hep... 18805005
Peroxisome proliferator-activated receptor alpha EC50 = 7000.0 nM 5.16 Agonist activity at human PPARalpha ligand binding domain expressed in human Hep... 18805005
Peroxisome proliferator-activated receptor gamma EC50 = 6850.0 nM 5.16 Agonist activity at human PPARgamma transactivation expressed in human HePG2 cel... 18976908
Peroxisome proliferator-activated receptor gamma EC50 = 9600.0 nM 5.02 Agonist activity at human PPARgamma expressed in CV1 cells by transactivation as... 17964792

Literature References

PubMed DOI Target Context # Activities
21195611 10.1016/j.bmcl.2010.12.032 Rattus norvegicus 8
18805005 10.1016/j.bmcl.2008.08.112 Rattus norvegicus 8
17964792 10.1016/j.bmc.2007.10.007 Mus musculus 4
17964792 10.1016/j.bmc.2007.10.007 Unchecked 3
17964792 10.1016/j.bmc.2007.10.007 Peroxisome proliferator-activated receptor gamma 3
18805005 10.1016/j.bmcl.2008.08.112 Mus musculus 3
17964792 10.1016/j.bmc.2007.10.007 Peroxisome proliferator-activated receptor alpha 2
21195611 10.1016/j.bmcl.2010.12.032 Mus musculus 2
17964792 10.1016/j.bmc.2007.10.007 Peroxisome proliferator-activated receptor delta 2
18805005 10.1016/j.bmcl.2008.08.112 Peroxisome proliferator-activated receptor alpha 1
18976908 10.1016/j.bmcl.2008.10.062 Peroxisome proliferator-activated receptor delta 1
18976908 10.1016/j.bmcl.2008.10.062 Peroxisome proliferator-activated receptor alpha 1
18976908 10.1016/j.bmcl.2008.10.062 Peroxisome proliferator-activated receptor gamma 1
18976908 10.1016/j.bmcl.2008.10.062 Unchecked 1
21195611 10.1016/j.bmcl.2010.12.032 Peroxisome proliferator-activated receptor alpha 1
21195611 10.1016/j.bmcl.2010.12.032 Peroxisome proliferator-activated receptor gamma 1
21195611 10.1016/j.bmcl.2010.12.032 Peroxisome proliferator-activated receptor delta 1
18805005 10.1016/j.bmcl.2008.08.112 Peroxisome proliferator-activated receptor gamma 1

Data from ChEMBL 36 via Core Engine